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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3PW91/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C2V 1A1
1 2 yes CS (bent) 1A'

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at B3PW91/cc-pVDZ
 hartrees
Energy at 0K-190.592368
Energy at 298.15K 
HF Energy-190.592368
Nuclear repulsion energy88.035832
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3PW91/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 3080 2972 27.22      
2 A1 2349 2267 872.62      
3 A1 1813 1749 34.77      
4 A1 1454 1403 2.60      
5 A1 937 904 7.30      
6 B1 1003 968 21.20      
7 B1 656 633 20.83      
8 B1 227 220 0.28      
9 B2 3161 3050 8.98      
10 B2 1046 1010 1.13      
11 B2 459 443 12.42      
12 B2 121i 117i 15.94      

Unscaled Zero Point Vibrational Energy (zpe) 8031.6 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 7750.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3PW91/cc-pVDZ
ABC
9.63936 0.13801 0.13606

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.880
C2 0.000 0.000 -0.559
C3 0.000 0.000 0.724
O4 0.000 0.000 1.902
H5 0.000 0.931 -2.464
H6 0.000 -0.931 -2.464

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32102.60423.78261.09931.0993
C21.32101.28322.46162.12042.1204
C32.60421.28321.17843.32133.3213
O43.78262.46161.17844.46464.4646
H51.09932.12043.32134.46461.8629
H61.09932.12043.32134.46461.8629

picture of Propadienal state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 180.000 C2 C1 H5 122.079
C2 C1 H6 122.079 C2 C3 O4 180.000
H5 C1 H6 115.842
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.010      
2 C 0.014      
3 C -0.088      
4 O -0.109      
5 H 0.087      
6 H 0.087      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -2.516 2.516
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.341 0.000 0.000
y 0.000 -22.190 0.000
z 0.000 0.000 -21.106
Traceless
 xyz
x -0.694 0.000 0.000
y 0.000 -0.466 0.000
z 0.000 0.000 1.160
Polar
3z2-r22.319
x2-y2-0.152
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.110 0.000 0.000
y 0.000 2.877 0.000
z 0.000 0.000 10.269


<r2> (average value of r2) Å2
<r2> 82.727
(<r2>)1/2 9.095

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3PW91/cc-pVDZ
 hartrees
Energy at 0K-190.593335
Energy at 298.15K 
HF Energy-190.593335
Nuclear repulsion energy88.278672
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3PW91/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3178 3067 7.79      
2 A' 3091 2983 26.09      
3 A' 2253 2174 880.14      
4 A' 1781 1718 11.09      
5 A' 1456 1405 0.93      
6 A' 1054 1017 14.83      
7 A' 959 925 4.18      
8 A' 502 484 13.51      
9 A' 160 154 21.02      
10 A" 1009 974 19.79      
11 A" 705 681 15.26      
12 A" 270 261 1.59      

Unscaled Zero Point Vibrational Energy (zpe) 8208.0 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 7920.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3PW91/cc-pVDZ
ABC
5.22691 0.14457 0.14068

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.997 -1.533 0.000
C2 0.000 -0.653 0.000
C3 -0.339 0.609 0.000
O4 -0.851 1.664 0.000
H5 2.056 -1.239 0.000
H6 0.800 -2.612 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32992.52463.69211.09931.0973
C21.32991.30672.46762.13822.1168
C32.52461.30671.17203.02533.4171
O43.69212.46761.17204.10794.5837
H51.09932.13823.02534.10791.8612
H61.09732.11683.41714.58371.8612

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 146.475 C2 C1 H5 123.047
C2 C1 H6 121.110 C2 C3 O4 169.153
H5 C1 H6 115.844
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.027      
2 C -0.221      
3 C 0.148      
4 O -0.104      
5 H 0.073      
6 H 0.078      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.765 -1.451 0.000 2.285
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.543 -1.070 0.000
y -1.070 -22.155 0.000
z 0.000 0.000 -22.465
Traceless
 xyz
x 0.767 -1.070 0.000
y -1.070 -0.152 0.000
z 0.000 0.000 -0.616
Polar
3z2-r2-1.232
x2-y20.613
xy-1.070
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.910 -2.740 0.000
y -2.740 8.285 0.000
z 0.000 0.000 2.169


<r2> (average value of r2) Å2
<r2> 80.469
(<r2>)1/2 8.970